GENERAL INFO

Title: 000208612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121933
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 I 1 N 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -505.793902768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7057 -0.1369 -0.8299 1.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9983 -70.4035 -90.0805 12.6111 -1.6779 -0.6696

JOB |

Energies

Energy Value Units
SCF Done: -505.794059171 Eh
Zero-point correction 0.159231 Eh
Thermal correction to Energy 0.171267 Eh
Thermal correction to Enthalpy 0.172211 Eh
Thermal correction to Gibbs Free Energy 0.119034 Eh
Sum of electronic and zero-point Energies -505.634829 Eh
Sum of electronic and thermal Energies -505.622792 Eh
Sum of electronic and thermal Enthalpies -505.621848 Eh
Sum of electronic and thermal Free Energies -505.675025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7073 -0.1907 0.8175 1.0977

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9109 -63.6144 -90.2427 -2.3667 2.2852 -0.3780

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